Details of the Drug

General Information of Drug (ID: DMDSB1F)

Drug Name
MRS2950
Synonyms MRS2950; GTPL5809
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 451.4
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H20Cl2N4O2S
IUPAC Name
1-(3,4-dichlorophenyl)-3-[4-[[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-dimethylidene-lambda6-sulfanyl]phenyl]urea
Canonical SMILES
CC1=C(ON=C1C)NS(=C)(=C)C2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12-13(2)25-28-19(12)26-29(3,4)16-8-5-14(6-9-16)23-20(27)24-15-7-10-17(21)18(22)11-15/h5-11,26H,3-4H2,1-2H3,(H2,23,24,27)
InChIKey
ZRNSPTWPSVBOTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755158
TTD ID
D08BXO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5809).
2 Virtual screening leads to the discovery of novel non-nucleotide P2Y receptor antagonists. Bioorg Med Chem. 2012 Sep 1;20(17):5254-61.